Xanthosine-monophosphate

Details

• Internal ID: 570595a7-582d-4b76-970e-511758f6c063
• Taxonomy: Nucleosides, nucleotides, and analogues > Purine nucleotides > Purine ribonucleotides > Purine ribonucleoside monophosphates
• IUPAC Name: [5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES (Canonical): C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
• SMILES (Isomeric): C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
• InChI: InChI=1S/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)
• InChI Key: DCTLYFZHFGENCW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₃N₄O₉P
• Molecular Weight: 364.21 g/mol
• Exact Mass: 364.04201500 g/mol
• Topological Polar Surface Area (TPSA): 193.00 Ų
• XlogP: -4.00

Synonyms

• 5'-xanthylate dianion
• 5'-Xanthylic acid dianion
• 5'-Xanthylic acid(2-)
• SCHEMBL12727828
• SCHEMBL22986473
• BDBM82540
• DTXSID70862112
• NSC_1190
• CAS_146-80-5
• 9-(5-O-Phosphonopentofuranosyl)-3,9-dihydro-1H-purine-2,6-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.86%	96.09%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	96.02%	80.33%
CHEMBL3401	O75469	Pregnane X receptor	95.09%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.50%	86.92%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.37%	99.23%
CHEMBL5957	P21589	5'-nucleotidase	89.33%	97.78%
CHEMBL2424504	P29375	Lysine-specific demethylase 5A	87.76%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.33%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.08%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.84%	94.45%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	82.13%	96.47%
CHEMBL226	P30542	Adenosine A1 receptor	82.08%	95.93%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.36%	91.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.33%	95.56%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 1190
• LOTUS: LTS0069538
• wikiData: Q104975917